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运用准经典轨线法结合Peterson从头计算势能面,在碰撞能分别为20.9,41.80和66.88 kJ/mol时,对放热反应O(1D)+HBr(v=0,j=0)→OH+Br(·H=-252.89 kJ/mol)进行了细致的立体动力学性质研究.反映k与j’两矢量相关的函数P(θr)的分布表明产物分子的转动角动量j’在垂直于反应物相对速度矢量k的方向上有强烈的取向分布,且随碰撞能的变化比较明显;反映k,k’与j’三矢量相关的函数P(φr)的分布表明产物转动角动量j’不仅有沿着y轴的取向效应,还有沿着y轴正向的弱定向效应,且这种弱定向效应随碰撞能的增加有所减弱;描述产物转动角动量j’的空间分布函数P(θr,φr)在(90°,90°)和(90°,270°)两处有两个明显的分布,随着碰撞能的增加,这两个集中分布越来越密集,碰撞能对该分布有一定的影响.产物分子的极化主要集中在垂直于散射面的平面内.除此之外,极化微分反应截面(PDDCSs)给出了反应产物的散射方向.
Using quasi-classical trajectory method combined with Peterson ab initio calculation of the potential energy surface, the exothermic reaction of O (1D) + HBr (v = 0, j = 0) → OH + Br (· H = -252.89 kJ / mol). The distribution of the function P (θr), which reflects the correlation between k and j ’, shows that the rotational angular momentum j’ of the product molecule is perpendicular to the reaction The distribution of the function P (φr), which reflects the three vectors of k, k ’and j’, shows that the rotational angular momentum j ’is not only not only There are directional effects along the y-axis and weak directional effects along the y-axis in the positive direction, and this weak directional effect is weakened with the increase of the collision energy. The spatial distribution function P ( θr, φr) have two distinct distributions at (90 °, 90 °) and (90 °, 270 °). As the collision energy increases, the two concentration distributions become more and more dense, The distribution has a certain impact.Production of the molecular polarization is mainly concentrated in the plane perpendicular to the scattering plane.In addition, the polarization differential cross-section (PDDCSs) gives the reaction product of the scattered Direction.